Information card for entry 7056297

Structure parameters

• Formula: C28 H21 Cl2 N5 Ni O5
• Calculated formula: C28 H21 Cl2 N5 Ni O5
• SMILES: [Ni]123(OC4=C(Cl)C(=O)C(=O)C(=C4O1)Cl)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.N#CC.O
• Title of publication: Multifunctionality and size of the chloranilate ligand define the topology of transition metal coordination polymers
• Authors of publication: Androš Dubraja, Lidija; Molcanov, Kresimir; Žilić, Dijana; Kojic-Prodic, Biserka; Wenger, Emmanuel
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 9.9429 ± 0.0005 Å
• b: 13.0412 ± 0.0008 Å
• c: 13.3013 ± 0.0007 Å
• α: 101.807 ± 0.005°
• β: 109.788 ± 0.005°
• γ: 110.194 ± 0.005°
• Cell volume: 1418.63 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No